9BA0

Structural mechanism of CB1R binding to peripheral and biased inverse agonists

This is a non-PDB format compatible entry.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (R)	Cannabinoid receptor 1,Glycogen synthase	polymer	535	60728.1	1	UniProt (P21554) UniProt (Q9V2J8) Pfam (PF00001) Pfam (PF13692)	Homo sapiens (human)	CB-R,CB1,CANN6
2	B (N)	CNb36	polymer	128	14061.5	1		Lama glama (llama)
3	C (R)	N-(N-{(E)-[(4S)-3-(4-chlorophenyl)-4-phenyl-4,5-dihydro-1H-pyrazol-1-yl][4-(trifluoromethyl)benzene-1-sulfonamido]methylidene}carbamimidoyl)acetamide	non-polymer		591.0	1	Chemie (A1AKN)

Sequence modifications

R: 96 - 301 (UniProt: P21554)

PDB	External Database	Details
Asp 63	-	expression tag
Tyr 64	-	expression tag
Lys 65	-	expression tag
Asp 66	-	expression tag
Asp 67	-	expression tag
Asp 68	-	expression tag
Asp 69	-	expression tag
Ala 70	-	expression tag
Met 71	-	expression tag
Asp 72	-	expression tag
Gln 73	-	expression tag
Val 74	-	expression tag
Asn 75	-	expression tag
Ile 76	-	expression tag
Thr 77	-	expression tag
Glu 78	-	expression tag
Phe 79	-	expression tag
Tyr 80	-	expression tag
Asn 81	-	expression tag
Lys 82	-	expression tag
Ser 83	-	expression tag
Leu 84	-	expression tag
Ser 85	-	expression tag
Ser 86	-	expression tag
Phe 87	-	expression tag
Glu 88	-	expression tag
Asn 89	-	expression tag
Leu 90	-	expression tag
Tyr 91	-	expression tag
Phe 92	-	expression tag
Gln 93	-	expression tag
Gly 94	-	expression tag
Gly 95	-	expression tag
Lys 203	Ser 203	conflict
Ala 210	Thr 210	conflict
Lys 273	Glu 273	conflict
Val 283	Thr 283	conflict

R: 1001 - 1196 (UniProt: Q9V2J8)
R: 333 - 416 (UniProt: P21554)

PDB	External Database	Details
Glu 340	Arg 340	conflict
Asn 417	-	expression tag
Leu 418	-	expression tag
Tyr 419	-	expression tag
Phe 420	-	expression tag
Gln 421	-	expression tag
Gly 422	-	expression tag
His 423	-	expression tag
His 424	-	expression tag
His 425	-	expression tag
His 426	-	expression tag
His 427	-	expression tag
His 428	-	expression tag
His 429	-	expression tag
His 430	-	expression tag
His 431	-	expression tag
His 432	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	74789.6
Non-Polymers*	Number of molecules	1
	Total formula weight	591.0
All*	Total formula weight	75380.6

*Water molecules are not included.